1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol

C23H21N7O — CID 59473280

IUPAC1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
SMILESCC1(O)CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1
InChIInChI=1S/C23H21N7O/c1-23(31)13-30(14-23)18-6-4-17(5-7-18)26-21-22-24-8-9-29(22)12-20(27-21)15-2-3-16-11-25-28-19(16)10-15/h2-12,31H,13-14H2,1H3,(H,25,28)(H,26,27)
InChIKeyJCRTTZHMBRJNGH-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol

1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol (PubChem CID 59473280) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
PubChem CID59473280
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
SMILESCC1(O)CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1
InChIInChI=1S/C23H21N7O/c1-23(31)13-30(14-23)18-6-4-17(5-7-18)26-21-22-24-8-9-29(22)12-20(27-21)15-2-3-16-11-25-28-19(16)10-15/h2-12,31H,13-14H2,1H3,(H,25,28)(H,26,27)
InChIKeyJCRTTZHMBRJNGH-UHFFFAOYSA-N
XLogP3.59
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol (CID 59473280) is 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol is CC1(O)CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1.
What is the InChIKey of 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
The InChIKey is JCRTTZHMBRJNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-23(31)13-30(14-23)18-6-4-17(5-7-18)26-21-22-24-8-9-29(22)12-20(27-21)15-2-3-16-11-25-28-19(16)10-15/h2-12,31H,13-14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol?
1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol has a molecular weight of 411.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 59473280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).